12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one

C22H17NO3S — CID 54681836

IUPAC12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCC3
InChIInChI=1S/C22H17NO3S/c24-20-18(21(25)23-22-19(20)16-10-5-11-17(16)27-22)13-6-4-9-15(12-13)26-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H2,23,24,25)
InChIKeyGIIYCSHNNAFIBE-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.24
Rot. Bonds3

About 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one

12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one (PubChem CID 54681836) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one.

Molecular Properties

Compound Name12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one
PubChem CID54681836
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCC3
InChIInChI=1S/C22H17NO3S/c24-20-18(21(25)23-22-19(20)16-10-5-11-17(16)27-22)13-6-4-9-15(12-13)26-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H2,23,24,25)
InChIKeyGIIYCSHNNAFIBE-UHFFFAOYSA-N
XLogP5.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54705633
3-tert-butyl-2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54676806
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54677943
2-chloro-4-hydroxy-5-(3-phenoxyphenyl)-3-propyl-7H-thieno[2,3-b]pyridin-6-one
CID 54677958
2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54679836
3-butan-2-yl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54685063
2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54702857
4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 54702859
4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54702905
3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54702908
4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54705625
2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54706504

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one?
The IUPAC name of 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one (CID 54681836) is 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one.
What is the SMILES notation for 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one?
The canonical SMILES for 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one is O=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCC3.
What is the InChIKey of 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one?
The InChIKey is GIIYCSHNNAFIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-20-18(21(25)23-22-19(20)16-10-5-11-17(16)27-22)13-6-4-9-15(12-13)26-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H2,23,24,25).
What are the key properties of 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one?
12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one has a molecular weight of 375.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-11-(3-phenoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-one is sourced from PubChem (CID 54681836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).